(2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate

C17H27N4O5+ — CID 7592351

IUPAC(2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate
SMILESCC[NH+](CC)CC[NH2+][C@H](CC(=O)Nc1ccc(C)cc1[N+](=O)[O-])C(=O)[O-]
InChIInChI=1S/C17H26N4O5/c1-4-20(5-2)9-8-18-14(17(23)24)11-16(22)19-13-7-6-12(3)10-15(13)21(25)26/h6-7,10,14,18H,4-5,8-9,11H2,1-3H3,(H,19,22)(H,23,24)/p+1/t14-/m1/s1
InChIKeyVPRRXXTZJPNHEO-CQSZACIVSA-O
MW367.43 g/mol
LogP-2.16
Rot. Bonds11

About (2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate

(2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate (PubChem CID 7592351) has the molecular formula C17H27N4O5+ and a molecular weight of 367.43 g/mol. Its IUPAC name is (2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate
PubChem CID7592351
Molecular FormulaC17H27N4O5+
Molecular Weight367.43 g/mol
Exact Mass367.20
IUPAC Name(2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate
SMILESCC[NH+](CC)CC[NH2+][C@H](CC(=O)Nc1ccc(C)cc1[N+](=O)[O-])C(=O)[O-]
InChIInChI=1S/C17H26N4O5/c1-4-20(5-2)9-8-18-14(17(23)24)11-16(22)19-13-7-6-12(3)10-15(13)21(25)26/h6-7,10,14,18H,4-5,8-9,11H2,1-3H3,(H,19,22)(H,23,24)/p+1/t14-/m1/s1
InChIKeyVPRRXXTZJPNHEO-CQSZACIVSA-O
XLogP-2.16
TPSA133.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate
CID 7592272
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
7-amino-N-(4-methyl-2-nitrophenyl)heptanamide
CID 43708379
2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 84551895
2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858600
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
2-(1-aminocyclobutyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 79851993
3-(ethylamino)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 62853982
2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 26416386

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate (CID 7592351) is (2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate is CC[NH+](CC)CC[NH2+][C@H](CC(=O)Nc1ccc(C)cc1[N+](=O)[O-])C(=O)[O-].
What is the InChIKey of (2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
The InChIKey is VPRRXXTZJPNHEO-CQSZACIVSA-O. The full InChI is InChI=1S/C17H26N4O5/c1-4-20(5-2)9-8-18-14(17(23)24)11-16(22)19-13-7-6-12(3)10-15(13)21(25)26/h6-7,10,14,18H,4-5,8-9,11H2,1-3H3,(H,19,22)(H,23,24)/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
(2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate has a molecular weight of 367.43 g/mol, XLogP of -2.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7592351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).